smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCN(CC[NH+](C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl	ZINC000112362204	530881287	/nfs/dbraw/zinc/88/12/87/530881287.db2.gz	HZNIVGIDQRGHPB-UHFFFAOYSA-N	2	0	378.882	1.362	20	5		GDBDRP
C[NH+](C)C[C@@H]1CN(c2ncc(Br)cc2[N+](=O)[O-])C[C@H]1C[NH+](C)C	ZINC000866010795	655932880	/nfs/dbraw/zinc/93/28/80/655932880.db2.gz	NLZORQZZKZQDHP-VXGBXAGGSA-N	2	0	386.294	1.928	20	5		GDBDRP
[NH3+]CCCN(CCC[NH3+])S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000420447640	532014500	/nfs/dbraw/zinc/01/45/00/532014500.db2.gz	CXPZMEBESRVMOE-UHFFFAOYSA-N	2	0	384.380	1.302	20	5		GDBDRP
C[NH+](C)CCCN(CCC[NH+](C)C)S(=O)(=O)c1csc([N+](=O)[O-])c1	ZINC000768796248	654431017	/nfs/dbraw/zinc/43/10/17/654431017.db2.gz	SUEKTCUJTVZEIK-UHFFFAOYSA-N	2	0	378.520	1.550	20	5		GDBDRP
C[NH+](C)C[C@@H]1CN(Cn2cc(Br)c([N+](=O)[O-])n2)C[C@H]1C[NH+](C)C	ZINC000872636352	656368770	/nfs/dbraw/zinc/36/87/70/656368770.db2.gz	GTOVNBURNAXVHN-VXGBXAGGSA-N	2	0	389.298	1.183	20	5		GDBDRP
C[NH+](C)CCOCC[NH2+]Cc1cc(I)cc([N+](=O)[O-])c1	ZINC000558491111	531564532	/nfs/dbraw/zinc/56/45/32/531564532.db2.gz	WAXOMUDZXRLGFN-UHFFFAOYSA-N	2	0	393.225	1.867	20	5		GDBDRP
C[NH+](C)CCN(CC[NH+](C)C)C(=O)c1cc([N+](=O)[O-])ncc1Br	ZINC000826099983	655496168	/nfs/dbraw/zinc/49/61/68/655496168.db2.gz	FNIGBEXJRVGSET-UHFFFAOYSA-N	2	0	388.266	1.318	20	5		GDBDRP
Cc1cc([N+](=O)[O-])c(S(=O)(=O)N(CC[NH+](C)C)CC[NH+](C)C)cc1F	ZINC000866730240	655957134	/nfs/dbraw/zinc/95/71/34/655957134.db2.gz	IYZXRFOHKFIBHW-UHFFFAOYSA-N	2	0	376.454	1.156	20	5		GDBDRP
Cc1sc(S(=O)(=O)N(CC[NH+](C)C)C2CC[NH+](C)CC2)cc1[N+](=O)[O-]	ZINC000155315564	531199499	/nfs/dbraw/zinc/19/94/99/531199499.db2.gz	XVBBCTLRYYBCMF-UHFFFAOYSA-N	2	0	390.531	1.611	20	5		GDBDRP
C[NH+](C)CCN(CC[NH+](C)C)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000112362261	644634075	/nfs/dbraw/zinc/63/40/75/644634075.db2.gz	DESYDWHNEBOWQU-UHFFFAOYSA-N	2	0	378.882	1.362	20	5		GDBDRP
O=[N+]([O-])c1cnc(N2CC[C@H]3[C@@H]2CC[N@@H+]3Cc2cccnc2)nc1C1C[NH2+]C1	ZINC001164728962	720489110	/nfs/dbraw/zinc/48/91/10/720489110.db2.gz	QENVTZXVVDPYMB-HOTGVXAUSA-N	2	0	381.440	1.320	20	5		GDBDRP
C[NH+](C)CCN(CC[NH+](C)C)C(=O)c1cccc([N+](=O)[O-])c1Br	ZINC000760837367	655127696	/nfs/dbraw/zinc/12/76/96/655127696.db2.gz	GFTIQNJHPXWYAM-UHFFFAOYSA-N	2	0	387.278	1.923	20	5		GDBDRP
[NH3+]CCCN(CCC[NH3+])S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000842482281	655367337	/nfs/dbraw/zinc/36/73/37/655367337.db2.gz	SBJXUURCCRSZDO-UHFFFAOYSA-N	2	0	395.279	1.046	20	5		GDBDRP
C[NH+](C)CCCN(CCC[NH+](C)C)c1sc(S(C)(=O)=O)cc1[N+](=O)[O-]	ZINC000272862547	532118966	/nfs/dbraw/zinc/11/89/66/532118966.db2.gz	QTZZKOXYDRKSIX-UHFFFAOYSA-N	2	0	392.547	1.770	20	5		GDBDRP
Cc1cc(Cl)c(S(=O)(=O)N(CC[NH+](C)C)CC[NH+](C)C)cc1[N+](=O)[O-]	ZINC000752246209	654923778	/nfs/dbraw/zinc/92/37/78/654923778.db2.gz	FVBLMJUVRWIPTO-UHFFFAOYSA-N	2	0	392.909	1.671	20	5		GDBDRP
Cc1cc(S(=O)(=O)N(CC[NH+](C)C)C2CC[NH+](C)CC2)c([N+](=O)[O-])s1	ZINC000601397145	652575584	/nfs/dbraw/zinc/57/55/84/652575584.db2.gz	KGQYQGDQEJXAIU-UHFFFAOYSA-N	2	0	390.531	1.611	20	5		GDBDRP
Cc1c(Cl)cc(S(=O)(=O)N(CC[NH+](C)C)CC[NH+](C)C)cc1[N+](=O)[O-]	ZINC000104102772	530837162	/nfs/dbraw/zinc/83/71/62/530837162.db2.gz	MTSGFEVIDICBPG-UHFFFAOYSA-N	2	0	392.909	1.671	20	5		GDBDRP
O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCCC[C@H]1CC[NH+]1CCCC1	ZINC001165049979	721967161	/nfs/dbraw/zinc/96/71/61/721967161.db2.gz	XBHCGCOURVCNMK-INIZCTEOSA-N	2	0	389.504	1.639	20	5		GDBDRP
[NH3+]CCCN(CCC[NH3+])S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]	ZINC000420446734	532014581	/nfs/dbraw/zinc/01/45/81/532014581.db2.gz	BSOGLTNJFRVUFK-UHFFFAOYSA-N	2	0	395.279	1.046	20	5		GDBDRP
C[NH+](C)C[C@@H]1CN(c2ncc([N+](=O)[O-])cc2Br)C[C@H]1C[NH+](C)C	ZINC000866011232	655932865	/nfs/dbraw/zinc/93/28/65/655932865.db2.gz	ASDDHEHWQHCSJO-VXGBXAGGSA-N	2	0	386.294	1.928	20	5		GDBDRP
O=[N+]([O-])c1cnc(N2CC[C@H]3[C@H]2CC[N@@H+]3Cc2cccnc2)nc1C1C[NH2+]C1	ZINC001164728967	720488495	/nfs/dbraw/zinc/48/84/95/720488495.db2.gz	QENVTZXVVDPYMB-JKSUJKDBSA-N	2	0	381.440	1.320	20	5		GDBDRP
C[NH+](C)C[C@@H]1CN(c2c(Br)cncc2[N+](=O)[O-])C[C@H]1C[NH+](C)C	ZINC000866012087	655932889	/nfs/dbraw/zinc/93/28/89/655932889.db2.gz	PXSULWLKSRMURL-VXGBXAGGSA-N	2	0	386.294	1.928	20	5		GDBDRP
O=[N+]([O-])c1cnc(N2CC[C@@H]3[C@@H]2CC[N@@H+]3Cc2cccnc2)nc1C1C[NH2+]C1	ZINC001164728960	720488717	/nfs/dbraw/zinc/48/87/17/720488717.db2.gz	QENVTZXVVDPYMB-CVEARBPZSA-N	2	0	381.440	1.320	20	5		GDBDRP
[NH3+]CCCN(CCC[NH3+])S(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	ZINC000420447546	532014288	/nfs/dbraw/zinc/01/42/88/532014288.db2.gz	CVONBKUFSMPJCE-UHFFFAOYSA-N	2	0	385.273	1.590	20	5		GDBDRP
[NH3+]CCCN(CCC[NH3+])S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br	ZINC000420448077	532014525	/nfs/dbraw/zinc/01/45/25/532014525.db2.gz	DNVBPYQASYDEFJ-UHFFFAOYSA-N	2	0	395.279	1.046	20	5		GDBDRP
C[NH+](C)CCN(CC[NH+](C)C)S(=O)(=O)c1cc(Cl)c(F)cc1[N+](=O)[O-]	ZINC000815010175	655277615	/nfs/dbraw/zinc/27/76/15/655277615.db2.gz	UVKMPMGAHMFIOW-UHFFFAOYSA-N	2	0	396.872	1.501	20	5		GDBDRP
Cc1cc(S(=O)(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)c([N+](=O)[O-])s1	ZINC000867589827	656089344	/nfs/dbraw/zinc/08/93/44/656089344.db2.gz	KZQQQKYXSUMNIY-CHWSQXEVSA-N	2	0	390.531	1.325	20	5		GDBDRP
C[NH+]1CCN(C[C@H](O)C[NH2+]Cc2ccc(Br)cc2[N+](=O)[O-])CC1	ZINC000905428046	659452398	/nfs/dbraw/zinc/45/23/98/659452398.db2.gz	QIMMLMSAHMCKNE-CQSZACIVSA-N	2	0	387.278	1.055	20	5		GDBDRP
C[NH+](C)C[C@@H]1CN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C[C@H]1C[NH+](C)C	ZINC000866011243	655932817	/nfs/dbraw/zinc/93/28/17/655932817.db2.gz	BDFKSPDOQTXQTP-VXGBXAGGSA-N	2	0	390.531	1.235	20	5		GDBDRP
CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)S(=O)(=O)c1csc([N+](=O)[O-])c1	ZINC000119685053	644660891	/nfs/dbraw/zinc/66/08/91/644660891.db2.gz	SZILVDYOZBLGIZ-CYBMUJFWSA-N	2	0	390.531	1.693	20	5		GDBDRP
C[NH+](C)CCN(CC[NH+](C)C)S(=O)(=O)c1cc(Cl)c([N+](=O)[O-])cc1F	ZINC000809815069	655137433	/nfs/dbraw/zinc/13/74/33/655137433.db2.gz	OFZQAWOYBDOORA-UHFFFAOYSA-N	2	0	396.872	1.501	20	5		GDBDRP
Cc1cc(S(=O)(=O)N(CCC[NH+](C)C)CCC[NH+](C)C)c([N+](=O)[O-])s1	ZINC000601284880	532059024	/nfs/dbraw/zinc/05/90/24/532059024.db2.gz	NJONEFWRYLSLTG-UHFFFAOYSA-N	2	0	392.547	1.859	20	5		GDBDRP
Cc1sc(S(=O)(=O)N(CCC[NH+](C)C)CCC[NH+](C)C)cc1[N+](=O)[O-]	ZINC000467256566	647640296	/nfs/dbraw/zinc/64/02/96/647640296.db2.gz	VMAMCIVLSRSUFC-UHFFFAOYSA-N	2	0	392.547	1.859	20	5		GDBDRP
O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCCC[C@@H]1CC[NH+]1CCCC1	ZINC001165049980	721967129	/nfs/dbraw/zinc/96/71/29/721967129.db2.gz	XBHCGCOURVCNMK-MRXNPFEDSA-N	2	0	389.504	1.639	20	5		GDBDRP
[NH3+]CCCN(CCC[NH3+])S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F	ZINC000420457095	532016953	/nfs/dbraw/zinc/01/69/53/532016953.db2.gz	ODJLOCOEEWAXHU-UHFFFAOYSA-N	2	0	384.380	1.302	20	5		GDBDRP
C[NH+](C)CCCN(CCC[NH+](C)C)c1ccc(-c2nn[nH]n2)cc1[N+](=O)[O-]	ZINC000821584710	606300861	/nfs/dbraw/zinc/30/08/61/606300861.db2.gz	PGXJKQVVJTWMOP-UHFFFAOYSA-N	2	0	376.465	1.485	20	5		GDBDRP
C[NH+](C)CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc([N+](=O)[O-])s1	ZINC000780850143	654795374	/nfs/dbraw/zinc/79/53/74/654795374.db2.gz	ZHTMHRGGQNALRB-UHFFFAOYSA-N	2	0	376.504	1.303	20	5		GDBDRP
CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)S(=O)(=O)c1csc([N+](=O)[O-])c1	ZINC000119685193	644661701	/nfs/dbraw/zinc/66/17/01/644661701.db2.gz	SZILVDYOZBLGIZ-ZDUSSCGKSA-N	2	0	390.531	1.693	20	5		GDBDRP
[NH3+]CCCN(CCC[NH3+])S(=O)(=O)c1cc(Br)cc([N+](=O)[O-])c1	ZINC000420460533	532018580	/nfs/dbraw/zinc/01/85/80/532018580.db2.gz	SOJBYVSMHRYGQO-UHFFFAOYSA-N	2	0	395.279	1.046	20	5		GDBDRP
C[NH+](C)CCCN(CCC[NH+](C)C)S(=O)(=O)c1ccc([N+](=O)[O-])s1	ZINC000064241174	530748560	/nfs/dbraw/zinc/74/85/60/530748560.db2.gz	QFXNOEXRLPNBLT-UHFFFAOYSA-N	2	0	378.520	1.550	20	5		GDBDRP
C[NH+](C)CCN(CC[NH+](C)C)S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-]	ZINC000112362238	530881306	/nfs/dbraw/zinc/88/13/06/530881306.db2.gz	NGPUYMZHTJVMKP-UHFFFAOYSA-N	2	0	378.882	1.362	20	5		GDBDRP
C[NH+](C)CCCN(CCC[NH+](C)C)c1ccc([N+](=O)[O-])cc1-c1nn[nH]n1	ZINC000821584857	606301154	/nfs/dbraw/zinc/30/11/54/606301154.db2.gz	VHEYOWOBWFJPOY-UHFFFAOYSA-N	2	0	376.465	1.485	20	5		GDBDRP
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N(CC[NH+](C)C)CC[NH+](C)C)c1	ZINC000779891532	654772100	/nfs/dbraw/zinc/77/21/00/654772100.db2.gz	IEXOIIGSBSLQTE-UHFFFAOYSA-N	2	0	392.909	1.671	20	5		GDBDRP
C[NH+](C)CCN(CC[NH+](C)C)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000104102778	530837003	/nfs/dbraw/zinc/83/70/03/530837003.db2.gz	CWGSNCMXVHOZRG-UHFFFAOYSA-N	2	0	378.882	1.362	20	5		GDBDRP
C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2csc([N+](=O)[O-])c2)C[C@H]1C[NH+](C)C	ZINC000867591003	656089852	/nfs/dbraw/zinc/08/98/52/656089852.db2.gz	WQKDNICUAXAVTK-VXGBXAGGSA-N	2	0	376.504	1.016	20	5		GDBDRP
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N(CC[NH+](C)C)CC[NH+](C)C	ZINC000123949310	644701937	/nfs/dbraw/zinc/70/19/37/644701937.db2.gz	SVOFRJIZJFLCQC-UHFFFAOYSA-N	2	0	392.909	1.671	20	5		GDBDRP
Cc1cc(S(=O)(=O)N(CC[NH+](C)C)CC[NH+](C)C)cc([N+](=O)[O-])c1F	ZINC000771751097	654545895	/nfs/dbraw/zinc/54/58/95/654545895.db2.gz	JKOWAXPHXFDKHU-UHFFFAOYSA-N	2	0	376.454	1.156	20	5		GDBDRP
[NH3+]CCCN(CCC[NH3+])S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br	ZINC000842481815	655367333	/nfs/dbraw/zinc/36/73/33/655367333.db2.gz	MONMPFKBPPGEPI-UHFFFAOYSA-N	2	0	395.279	1.046	20	5		GDBDRP
[NH3+]CCCN(CCC[NH3+])S(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1	ZINC000842481253	655367013	/nfs/dbraw/zinc/36/70/13/655367013.db2.gz	IGFNISZWKNIWFD-UHFFFAOYSA-N	2	0	395.279	1.046	20	5		GDBDRP
C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)C[C@H]1C[NH+](C)C	ZINC000867589228	656089120	/nfs/dbraw/zinc/08/91/20/656089120.db2.gz	NTONRZHRQFCZFX-VXGBXAGGSA-N	2	0	376.504	1.016	20	5		GDBDRP
O=[N+]([O-])c1cnc(N2CC[C@@H]3[C@H]2CC[N@@H+]3Cc2cccnc2)nc1C1C[NH2+]C1	ZINC001164728965	720489186	/nfs/dbraw/zinc/48/91/86/720489186.db2.gz	QENVTZXVVDPYMB-HZPDHXFCSA-N	2	0	381.440	1.320	20	5		GDBDRP
[NH3+]CCCN(CCC[NH3+])S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1	ZINC000842482441	655367453	/nfs/dbraw/zinc/36/74/53/655367453.db2.gz	WDCNRXWHTRXMSW-UHFFFAOYSA-N	2	0	395.279	1.046	20	5		GDBDRP
C[NH+](C)CCN(CC[NH+](C)C)C(=O)c1cc(Br)cc([N+](=O)[O-])c1	ZINC000120717055	530945246	/nfs/dbraw/zinc/94/52/46/530945246.db2.gz	JSPKRSXNDDDDRX-UHFFFAOYSA-N	2	0	387.278	1.923	20	5		GDBDRP
CSC1(C[NH2+]CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC[NH+](C)CC1	ZINC000579229406	651843126	/nfs/dbraw/zinc/84/31/26/651843126.db2.gz	WPGOMPXJGLIUFD-UHFFFAOYSA-N	2	0	387.527	1.786	20	5		GDBDRP
C[NH+]1CCN(C[C@@H](O)C[NH2+]Cc2ccc(Br)cc2[N+](=O)[O-])CC1	ZINC000905428043	659452698	/nfs/dbraw/zinc/45/26/98/659452698.db2.gz	QIMMLMSAHMCKNE-AWEZNQCLSA-N	2	0	387.278	1.055	20	5		GDBDRP